logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMDIV-ZINC06901170

 MMsINC code: MMs01059123
Type: Neutral
Formula: C23H31N3O3
SMILES:   O(C(=O)c1cc(n(CC2CCC(CC2)C(=O)Nc2ncc(cc2)C)c1C)C)CC
InChI:   InChI=1/C23H31N3O3/c1-5-29-23(28)20-12-16(3)26(17(20)4)14-18-7-9-19(10-8-18)22(27)25-21-11-6-15(2)13-24-21/h6,11-13,18-19H,5,7-10,14H2,1-4H3,(H,24,25,27)/t18-,19+

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=83.7124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.519 g/mol  logS: -3.05658  SlogP: 4.69656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966678  Sterimol/B1: 2.45978  Sterimol/B2: 3.44861  Sterimol/B3: 4.35684
  Sterimol/B4: 8.64  Sterimol/L: 18.4402 
 
 Surface and Volume Properties
  Accessible surface: 715.264  Positive charged surface: 506.456  Negative charged surface: 208.808  Volume: 403.75
  Hydrophobic surface: 612.516  Hydrophilic surface: 102.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.